Implementing the Empirical Valence Bond Method in OpenMM
Although recent breakthroughs in computational enzyme design have led to the synthesis of new biocatalysts, these nascent methods are currently limited by their high false positive rate and the low catalytic power of their active designs. While necessary for computational efficiency, many of the approximations used in this strategy may be limiting its ability to produce highly active enzymes. Molecular dynamics methods, in particular the empirical valence bond method, offer the ability to circumvent many of these approximations. In this video, OpenMM 2013 Visiting Scholar Del Lucent discusses his project implementing the empirical valence bond method in OpenMM and his experiences as visiting scholar.